CID 44152078

73612-28-9

Structural Information

Molecular Formula
C28H24ClN9O16S5
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=CC(=C(C=C3)N=NC4=CC5=C(C=C(C=C5C=C4S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)S(=O)(=O)CCOS(=O)(=O)O
InChI
InChI=1S/C28H24ClN9O16S5/c29-25-34-27(31-15-1-4-17(5-2-15)55(40,41)8-7-54-59(51,52)53)36-28(35-25)32-16-3-6-20(21(11-16)33-26(30)39)37-38-22-13-19-14(10-24(22)58(48,49)50)9-18(56(42,43)44)12-23(19)57(45,46)47/h1-6,9-13H,7-8H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36)
InChIKey
OWGRSPZWOQISCX-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

936.9633 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.97058 238.7
[M+Na]+ 959.95252 247.5
[M+NH4]+ 954.99712 244.6
[M+K]+ 975.92646 245.5
[M-H]- 935.95602 239.5
[M+Na-2H]- 957.93797 266.3
[M]+ 936.96275 242.9
[M]- 936.96385 242.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe